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There are a number of key data requirements that are necessary for an FEP project to have the best chance ...
In this article, we take a deep dive into the unique technical features of Cresset’s accessible Free Energy Perturbation solution, ...
Subgraph analysis is a valuable method for enhancing the precision and reliability of FEP calculations, enhancing their applicability in computational ...
子图分析是一种非常有价值的方法，用来提高FEP计算精度和可靠性，并增强其在计算药物发现中的适用性。
Topics in this month's newsletter include FEP on membrane targets; ligand-based approaches to PDE10A activity prediction; and the challenges in ...
Optimize your decision-making across the entire design-make-test-analyze (DMTA) cycle with this month's collection of CADD software features, expert scientific opinion, ...
Access more accurate FEP calculations through the Grand Canonical Monte Carlo method, recently introduced within Flare V7.
Win the race to scientific success with computational chemistry news, expert scientific opinion, and drug discovery resources.
Force fields provide critical infrastructure underlying a broad range of molecular modeling for drug discovery. Learn more in this recent ...
In this article, we explore how the new hybrid DFT//GFN2-xTB workflow in Flare can generate accurate torsional potential energy profiles ...
We're pleased to announce the release of Torx 2.0 and the Flare Python Cookbook V3.0, alongside a variety of new ...
Although the World Health Organization (WHO) has declared that Covid-19 no longer represents a global health emergency, the threat from ...